1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene

C21H18 — CID 156827448

IUPAC1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene
SMILESCC1=CCCC(c2cccc3c2ccc2ccccc23)=C1
InChIInChI=1S/C21H18/c1-15-6-4-8-17(14-15)19-10-5-11-20-18-9-3-2-7-16(18)12-13-21(19)20/h2-3,5-7,9-14H,4,8H2,1H3
InChIKeyTXNLFJRBMVQLMT-UHFFFAOYSA-N
MW270.38 g/mol
LogP6.12
Rot. Bonds1

About 1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene

1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene (PubChem CID 156827448) has the molecular formula C21H18 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene.

Molecular Properties

Compound Name1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene
PubChem CID156827448
Molecular FormulaC21H18
Molecular Weight270.38 g/mol
Exact Mass270.14
IUPAC Name1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene
SMILESCC1=CCCC(c2cccc3c2ccc2ccccc23)=C1
InChIInChI=1S/C21H18/c1-15-6-4-8-17(14-15)19-10-5-11-20-18-9-3-2-7-16(18)12-13-21(19)20/h2-3,5-7,9-14H,4,8H2,1H3
InChIKeyTXNLFJRBMVQLMT-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.38
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethene;picene
CID 175286520
1-(2,3-dimethylphenyl)phenanthrene
CID 175838627
methane;1-methylphenanthrene
CID 175001905
chrysene;iron
CID 157379031
1-(2-methylphenyl)picene
CID 173138076
9,10-dihydrophenanthrene;phenanthrene
CID 159340402
[2-[2-(3-methylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]phenyl]methanol
CID 68547710
1-(4-methylcyclohepta-1,3,5-trien-1-yl)naphthalene
CID 143924056
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
butane;chrysene;ethane
CID 143984277
7-methylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 158908888
[2-(3-methylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]-phenylmethanone
CID 23015860

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene?
The IUPAC name of 1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene (CID 156827448) is 1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene.
What is the SMILES notation for 1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene?
The canonical SMILES for 1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene is CC1=CCCC(c2cccc3c2ccc2ccccc23)=C1.
What is the InChIKey of 1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene?
The InChIKey is TXNLFJRBMVQLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18/c1-15-6-4-8-17(14-15)19-10-5-11-20-18-9-3-2-7-16(18)12-13-21(19)20/h2-3,5-7,9-14H,4,8H2,1H3.
What are the key properties of 1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene?
1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene has a molecular weight of 270.38 g/mol, XLogP of 6.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclohexa-1,3-dien-1-yl)phenanthrene is sourced from PubChem (CID 156827448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).